MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01749091

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O\1c2c(ccc(OC(=O)CC)c2)C(=O)/C/1=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H13NO6/c1-2-17(20)24-13-7-8-14-15(10-13)25-16(18(14)21)9-11-3-5-12(6-4-11)19(22)23/h3-10H,2H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.098 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -5.89401	SlogP: 3.5264	Reactive groups: 1

Topological Properties
Globularity: 0.0281115	Sterimol/B1: 2.06317	Sterimol/B2: 4.0414	Sterimol/B3: 4.24403
Sterimol/B4: 4.28899	Sterimol/L: 19.9853

Surface and Volume Properties
Accessible surface: 580.943	Positive charged surface: 299.741	Negative charged surface: 281.202	Volume: 296.375
Hydrophobic surface: 416.528	Hydrophilic surface: 164.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.